Renin
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 6 PDB declaration: hexameric（6） Consistent with protein copy count | Chain A； UniProt 67–406 Chain B； UniProt 67–406 | Not recorded | LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE × 6 CIT CITRIC ACID × 3 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；10-20 % PEG 3350, 50 mM sodium citrate pH 4.5, 0.6 M NaCl., VAPOR DIFFUSION, HANGING DROP, temperature 298K | Resolution 2.24 Å R-free 0.242 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 2IL2 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS Deposited 1992-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS Deposited 1992-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS Deposited 1992-05-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 1BBS X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS Deposited 1992-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
67–406（340 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 1BIL CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS Deposited 1995-09-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
70–406（337 aa）
Chain B
70–406（337 aa）
|
Not recorded | 0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å |
| 1BIM CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS Deposited 1995-09-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
70–406（337 aa）
Chain B
70–406（337 aa）
|
Not recorded | 0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å |
| 1HRN HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS Deposited 1995-03-31 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
70–406（337 aa）
Chain B
70–406（337 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.80 Å |
| 1RNE THE CRYSTAL STRUCTURE OF RECOMBINANT GLYCOSYLATED HUMAN RENIN ALONE AND IN COMPLEX WITH A TRANSITION STATE ANALOG INHIBITOR Deposited 1991-12-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å |
| 2BKS crystal structure of Renin-PF00074777 complex Deposited 2005-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；pH 6.00
|
Resolution 2.20 Å R-free 0.284 |
| 2BKS crystal structure of Renin-PF00074777 complex Deposited 2005-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；pH 6.00
|
Resolution 2.20 Å R-free 0.284 |
| 2BKT crystal structure of renin-pf00257567 complex Deposited 2005-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.30 Å R-free 0.291 |
| 2BKT crystal structure of renin-pf00257567 complex Deposited 2005-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.30 Å R-free 0.291 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring Deposited 2006-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring Deposited 2006-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring Deposited 2006-01-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring Deposited 2006-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.284 |
| 2FS4 Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring Deposited 2006-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
74–406（333 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.284 |
| 2G1N Ketopiperazine-based renin inhibitors: Optimization of the "C" ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.285 |
| 2G1N Ketopiperazine-based renin inhibitors: Optimization of the "C" ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.285 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 6 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.70 Å R-free 0.251 |
| 2G1O Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.70 Å R-free 0.251 |
| 2G1R Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.42 Å R-free 0.240 |
| 2G1R Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.42 Å R-free 0.240 |
| 2G1R Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE × 6 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.42 Å R-free 0.240 |
| 2G1S Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G1S Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 6 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G1Y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.252 |
| 2G20 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.260 |
| 2G20 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.260 |
| 2G20 Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring Deposited 2006-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE × 6 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.40 Å R-free 0.260 |
| 2G21 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.260 |
| 2G21 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.20 Å R-free 0.260 |
| 2G22 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.256 |
| 2G22 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.256 |
| 2G22 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å R-free 0.256 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.270 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.270 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.270 |
| 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.90 Å R-free 0.270 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.280 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.280 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
74–406（333 aa）
Chain B
74–406（333 aa）
|
Not recorded | 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.280 |
| 2G26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.10 Å R-free 0.280 |
| 2G27 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
74–406（333 aa）
|
Not recorded | 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.310 |
| 2G27 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
74–406（333 aa）
|
Not recorded | 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.310 |
| 2G27 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring Deposited 2006-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
74–406（333 aa）
|
Not recorded | 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.310 |
| 2I4Q Human renin/PF02342674 complex Deposited 2006-08-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
71–406（336 aa）
Chain B
71–406（336 aa）
|
Not recorded | UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.30 Å R-free 0.261 |
| 2IKO Crystal Structure of Human Renin Complexed with Inhibitor Deposited 2006-10-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；10-20% PEG 3350, 50 mM sodium citrate pH 4.5, 0.6 M NaCl. Renin concentration 8-12 mg/mL., VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.229 |
| 2IKU Crystal Structure of Human Renin Complexed with Inhibitors Deposited 2006-10-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；10-20% PEG 3350, 50 mM sodium citrate pH 4.5, 0.6 M NaCl., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.256 |
| 2REN STRUCTURE OF RECOMBINANT HUMAN RENIN, A TARGET FOR CARDIOVASCULAR-ACTIVE DRUGS, AT 2.5 ANGSTROMS RESOLUTION Deposited 1992-02-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.50 Å |
| 2V0Z Crystal Structure of Renin with Inhibitor 10 (Aliskiren) Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 C41 ALISKIREN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 3；pH 3.00
|
Resolution 2.20 Å R-free 0.266 |
| 2V0Z Crystal Structure of Renin with Inhibitor 10 (Aliskiren) Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain O
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 C41 ALISKIREN × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 3；pH 3.00
|
Resolution 2.20 Å R-free 0.266 |
| 2V10 Crystal Structure of Renin with Inhibitor 9 Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
67–406（340 aa）
|
Not recorded | C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；pH 4.50
|
Resolution 3.10 Å |
| 2V10 Crystal Structure of Renin with Inhibitor 9 Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain O
67–406（340 aa）
|
Not recorded | C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；pH 4.50
|
Resolution 3.10 Å |
| 2V11 Crystal Structure of Renin with Inhibitor 6 Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
67–406（340 aa）
|
Not recorded | C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 3；pH 3.00
|
Resolution 3.10 Å |
| 2V11 Crystal Structure of Renin with Inhibitor 6 Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain O
67–406（340 aa）
|
Not recorded | C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 3；pH 3.00
|
Resolution 3.10 Å |
| 2V12 Crystal Structure of Renin with Inhibitor 8 Deposited 2007-05-21 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–406（340 aa）
Chain O
67–406（340 aa）
|
Not recorded | C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；pH 4.50
|
Resolution 3.20 Å |
| 2V12 Crystal Structure of Renin with Inhibitor 8 Deposited 2007-05-21 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–406（340 aa）
Chain O
67–406（340 aa）
|
Not recorded | C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；pH 4.50
|
Resolution 3.20 Å |
| 2V13 Crystal Structure of Renin with Inhibitor 7 Deposited 2007-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 3；pH 3
|
Resolution 2.80 Å |
| 2V16 Crystal Structure of Renin with Inhibitor 3 Deposited 2007-05-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain C
67–406（340 aa）
Chain O
67–406（340 aa）
|
Not recorded | C47 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；pH 4.5
|
Resolution 2.80 Å |
| 2X0B Crystal structure of human angiotensinogen complexed with renin Deposited 2009-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
24–406（383 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
Resolution 4.33 Å R-free 0.334 |
| 2X0B Crystal structure of human angiotensinogen complexed with renin Deposited 2009-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
24–406（383 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
Resolution 4.33 Å R-free 0.334 |
| 2X0B Crystal structure of human angiotensinogen complexed with renin Deposited 2009-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
24–406（383 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
Resolution 4.33 Å R-free 0.334 |
| 2X0B Crystal structure of human angiotensinogen complexed with renin Deposited 2009-12-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
24–406（383 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；1.6-2.2M AS, 0.1M MES, PH6
|
Resolution 4.33 Å R-free 0.334 |
| 3D91 Human renin in complex with remikiren Deposited 2008-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；26% PEG4000, 0.6M NaCl, 0.1M Citrate , pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.301 |
| 3D91 Human renin in complex with remikiren Deposited 2008-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；26% PEG4000, 0.6M NaCl, 0.1M Citrate , pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.301 |
| 3D91 Human renin in complex with remikiren Deposited 2008-05-26 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；26% PEG4000, 0.6M NaCl, 0.1M Citrate , pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.301 |
| 3G6Z Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.258 |
| 3G6Z Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.258 |
| 3G6Z Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.258 |
| 3G70 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25-30% PEG 4000, 0.6M NaCl, 0.1M Citrate(pH 4-5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.263 |
| 3G70 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25-30% PEG 4000, 0.6M NaCl, 0.1M Citrate(pH 4-5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.263 |
| 3G70 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 2 DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25-30% PEG 4000, 0.6M NaCl, 0.1M Citrate(pH 4-5), VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.263 |
| 3G72 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.235 |
| 3G72 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.235 |
| 3G72 Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors Deposited 2009-02-09 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.235 |
| 3GW5 Crystal structure of human renin complexed with a novel inhibitor Deposited 2009-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
|
Not recorded | 72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide × 1 GOL GLYCEROL × 4 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, pH 7-8, 0.2 M (NH4)2SO4, 18-26% PEG3550, 5 mg/ml renin, 1 mM inhibitor , VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.00 Å R-free 0.256 |
| 3GW5 Crystal structure of human renin complexed with a novel inhibitor Deposited 2009-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
|
Not recorded | 72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide × 1 GOL GLYCEROL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, pH 7-8, 0.2 M (NH4)2SO4, 18-26% PEG3550, 5 mg/ml renin, 1 mM inhibitor , VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.00 Å R-free 0.256 |
| 3K1W New Classes of Potent and Bioavailable Human Renin Inhibitors Deposited 2009-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide × 1 FMT FORMIC ACID × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.233 |
| 3K1W New Classes of Potent and Bioavailable Human Renin Inhibitors Deposited 2009-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide × 1 FMT FORMIC ACID × 1 CL CHLORIDE ION × 1 HSQ 2-acetylamino-2-deoxy-alpha-L-idopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.233 |
| 3K1W New Classes of Potent and Bioavailable Human Renin Inhibitors Deposited 2009-09-29 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide × 2 FMT FORMIC ACID × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CL CHLORIDE ION × 1 HSQ 2-acetylamino-2-deoxy-alpha-L-idopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000, 0.6M KCl, 0.1M NaCitrate buffer, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.233 |
| 3KM4 Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors Deposited 2009-11-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
70–406（337 aa）
Chain B
70–406（337 aa）
|
Not recorded | 22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1M Tris-HCl pH=7.0-8.0, 0.2M (NH4)2SO4, 18-26%(w/v) PEG3350, 5mg/ml Renin, 1mM Inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 1.90 Å R-free 0.261 |
| 3O9L Design and optimisation of new piperidines as renin inhibitors Deposited 2010-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–232（166 aa）
Fragment：unp residues 67-232
Chain B
237–406（170 aa）
Fragment：unp residues 237-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000
0.6M KCL or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.307 |
| 3O9L Design and optimisation of new piperidines as renin inhibitors Deposited 2010-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–232（166 aa）
Fragment：unp residues 67-232
Chain D
237–406（170 aa）
Fragment：unp residues 237-406
|
Not recorded | LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG 4000
0.6M KCL or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.307 |
| 3OAD Design and optimization of new piperidines as renin inhibitors Deposited 2010-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–232（166 aa）
Fragment：UNP RESIDUE 67-232
Chain B
237–406（170 aa）
Fragment：UNP RESIDUE 237-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；20-30% PEG 4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP
|
Resolution 2.17 Å R-free 0.291 |
| 3OAD Design and optimization of new piperidines as renin inhibitors Deposited 2010-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–232（166 aa）
Fragment：UNP RESIDUE 67-232
Chain D
237–406（170 aa）
Fragment：UNP RESIDUE 237-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；20-30% PEG 4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP
|
Resolution 2.17 Å R-free 0.291 |
| 3OAG Design and optimization of new piperidines as renin inhibitors Deposited 2010-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–232（166 aa）
Fragment：Renin (unp residue 67-232)
Chain B
237–406（170 aa）
Fragment：Renin (unp residue 237-406)
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.259 |
| 3OAG Design and optimization of new piperidines as renin inhibitors Deposited 2010-08-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–232（166 aa）
Fragment：Renin (unp residue 67-232)
Chain D
237–406（170 aa）
Fragment：Renin (unp residue 237-406)
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.75；293 K；20-30% PEG4000
0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.259 |
| 3OOT Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes Deposited 2010-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.55 Å R-free 0.220 |
| 3OOT Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes Deposited 2010-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.55 Å R-free 0.220 |
| 3OQF Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes Deposited 2010-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.78 Å R-free 0.201 |
| 3OQF Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes Deposited 2010-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.78 Å R-free 0.201 |
| 3OQK Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes Deposited 2010-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, hanging drop, temperature 298K
|
Resolution 2.90 Å R-free 0.253 |
| 3OQK Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes Deposited 2010-09-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.5；298 K；0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, hanging drop, temperature 298K
|
Resolution 2.90 Å R-free 0.253 |
| 3OWN Potent macrocyclic renin inhibitors Deposited 2010-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | ACT ACETATE ION × 3 NA SODIUM ION × 2 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
Resolution 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors Deposited 2010-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
Resolution 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors Deposited 2010-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | ACT ACETATE ION × 9 NA SODIUM ION × 6 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
Resolution 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors Deposited 2010-09-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
Resolution 2.00 Å R-free 0.254 |
| 3OWN Potent macrocyclic renin inhibitors Deposited 2010-09-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | ACT ACETATE ION × 9 NA SODIUM ION × 6 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；299 K；vapor diffusion, temperature 299K
|
Resolution 2.00 Å R-free 0.254 |
| 3Q3T Alkyl Amine Renin Inhibitors: Filling S1 from S3 Deposited 2010-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, HANGING DROP, temperature 278K
|
Resolution 2.60 Å R-free 0.268 |
| 3Q3T Alkyl Amine Renin Inhibitors: Filling S1 from S3 Deposited 2010-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, HANGING DROP, temperature 278K
|
Resolution 2.60 Å R-free 0.268 |
| 3Q4B Clinically Useful Alkyl Amine Renin Inhibitors Deposited 2010-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 CL CHLORIDE ION × 4 RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3350, 5 mg/ml renin, 1 mM inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.19 Å R-free 0.263 |
| 3Q4B Clinically Useful Alkyl Amine Renin Inhibitors Deposited 2010-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 70-406
|
Not recorded | CL CHLORIDE ION × 2 RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3350, 5 mg/ml renin, 1 mM inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.19 Å R-free 0.263 |
| 3Q5H Clinically Useful Alkyl Amine Renin Inhibitors Deposited 2010-12-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | CL CHLORIDE ION × 4 RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.16 Å R-free 0.268 |
| 3Q5H Clinically Useful Alkyl Amine Renin Inhibitors Deposited 2010-12-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | CL CHLORIDE ION × 2 RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.16 Å R-free 0.268 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors Deposited 2011-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 GOL GLYCEROL × 3 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
Resolution 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors Deposited 2011-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 GOL GLYCEROL × 1 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
Resolution 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors Deposited 2011-06-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 GOL GLYCEROL × 12 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
Resolution 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors Deposited 2011-06-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 GOL GLYCEROL × 12 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
Resolution 2.10 Å R-free 0.243 |
| 3SFC Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors Deposited 2011-06-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Fragment：unp residues 67-406
Chain B
67–406（340 aa）
Fragment：unp residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 GOL GLYCEROL × 12 S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5
|
Resolution 2.10 Å R-free 0.243 |
| 3VCM Crystal structure of human prorenin Deposited 2012-01-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
67–406（340 aa）
Fragment：renin (UNP residues 67-406)
Chain P
24–66（43 aa）
Fragment：activation peptide (UNP residues 24-66)
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；1.5 M sodium malonate, 0.1 M Bis-Tris-propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.93 Å R-free 0.248 |
| 3VCM Crystal structure of human prorenin Deposited 2012-01-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
67–406（340 aa）
Fragment：renin (UNP residues 67-406)
Chain Q
24–66（43 aa）
Fragment：activation peptide (UNP residues 24-66)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；1.5 M sodium malonate, 0.1 M Bis-Tris-propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.93 Å R-free 0.248 |
| 3VSW Human renin in complex with compound 8 Deposited 2012-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 Deposited 2012-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 Deposited 2012-05-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 Deposited 2012-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 3.00 Å R-free 0.309 |
| 3VSW Human renin in complex with compound 8 Deposited 2012-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate (pH3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 3.00 Å R-free 0.309 |
| 3VSX Human renin in complex with compound 18 Deposited 2012-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG3 350, 0.6M NaCl, 0.1M citrate (pH 3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.301 |
| 3VSX Human renin in complex with compound 18 Deposited 2012-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG3 350, 0.6M NaCl, 0.1M citrate (pH 3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.301 |
| 3VSX Human renin in complex with compound 18 Deposited 2012-05-11 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG3 350, 0.6M NaCl, 0.1M citrate (pH 3.0-4.5), VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.80 Å R-free 0.301 |
| 3VUC Human renin in complex with compound 5 Deposited 2012-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K
|
Resolution 2.60 Å R-free 0.243 |
| 3VUC Human renin in complex with compound 5 Deposited 2012-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K
|
Resolution 2.60 Å R-free 0.243 |
| 3VUC Human renin in complex with compound 5 Deposited 2012-06-26 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K
|
Resolution 2.60 Å R-free 0.243 |
| 3VYD Human renin in complex with inhibitor 6 Deposited 2012-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.81 Å R-free 0.282 |
| 3VYD Human renin in complex with inhibitor 6 Deposited 2012-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.81 Å R-free 0.282 |
| 3VYD Human renin in complex with inhibitor 6 Deposited 2012-09-24 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.81 Å R-free 0.282 |
| 3VYE Human renin in complex with inhibitor 7 Deposited 2012-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.70 Å R-free 0.277 |
| 3VYE Human renin in complex with inhibitor 7 Deposited 2012-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.70 Å R-free 0.277 |
| 3VYE Human renin in complex with inhibitor 7 Deposited 2012-09-24 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.70 Å R-free 0.277 |
| 3VYF Human renin in complex with inhibitor 9 Deposited 2012-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.80 Å R-free 0.266 |
| 3VYF Human renin in complex with inhibitor 9 Deposited 2012-09-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.80 Å R-free 0.266 |
| 3VYF Human renin in complex with inhibitor 9 Deposited 2012-09-24 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；5-12% PEG 3350, 0.6M NaCl, 0.1M citrate pH3.0-4.5, vapor diffusion, hanging drop, temperature 295K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.80 Å R-free 0.266 |
| 4AMT Crystal structure at 2.6A of human prorenin Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
24–406（383 aa）
|
Not recorded | SO4 SULFATE ION × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
1.0 M LITHIUM SULFATE, 0.1 M CITRATE PH 5.6, 0.5 M AMMONIUM SULFATE
|
Resolution 2.60 Å R-free 0.300 |
| 4GJ5 Crystal structure of renin in complex with NVP-AMQ838 (compound 5) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.208 |
| 4GJ5 Crystal structure of renin in complex with NVP-AMQ838 (compound 5) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.208 |
| 4GJ6 Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.221 |
| 4GJ6 Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.58 Å R-free 0.221 |
| 4GJ7 Crystal structure of renin in complex with NVP-BCA079 (compound 12a) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.80 Å R-free 0.220 |
| 4GJ7 Crystal structure of renin in complex with NVP-BCA079 (compound 12a) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.80 Å R-free 0.220 |
| 4GJ8 Crystal structure of renin in complex with PKF909-724 (compound 3) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.217 |
| 4GJ8 Crystal structure of renin in complex with PKF909-724 (compound 3) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 1 0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.217 |
| 4GJ9 Crystal structure of renin in complex with GP055321 (compound 4) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.226 |
| 4GJ9 Crystal structure of renin in complex with GP055321 (compound 4) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.226 |
| 4GJA Crystal structure of renin in complex with NVP-AYL747 (compound 5) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.230 |
| 4GJA Crystal structure of renin in complex with NVP-AYL747 (compound 5) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.230 |
| 4GJB Crystal structure of renin in complex with NVP-BBV031 (compound 6) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.75 Å R-free 0.233 |
| 4GJB Crystal structure of renin in complex with NVP-BBV031 (compound 6) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.75 Å R-free 0.233 |
| 4GJC Crystal structure of renin in complex with NVP-BCH965 (compound 9) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.222 |
| 4GJC Crystal structure of renin in complex with NVP-BCH965 (compound 9) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.222 |
| 4GJD Crystal structure of renin in complex with NVP-BGQ311 (compound 12) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.225 |
| 4GJD Crystal structure of renin in complex with NVP-BGQ311 (compound 12) Deposited 2012-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP residues 67-406
|
Not recorded | 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.225 |
| 4PYV Crystal structure of renin in complex with compound4 Deposited 2014-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
Fragment：UNP RESIDUES 67-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2XF tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate × 1 DMS DIMETHYL SULFOXIDE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.5, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.65 Å R-free 0.241 |
| 4PYV Crystal structure of renin in complex with compound4 Deposited 2014-03-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
Fragment：UNP RESIDUES 67-406
|
Not recorded | 2XF tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.5, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL., VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.65 Å R-free 0.241 |
| 4Q1N Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors Deposited 2014-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PO4 PHOSPHATE ION × 1 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.09 Å R-free 0.189 |
| 4Q1N Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors Deposited 2014-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.09 Å R-free 0.189 |
| 4Q1N Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors Deposited 2014-04-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 PO4 PHOSPHATE ION × 3 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.09 Å R-free 0.189 |
| 4RYC RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR Deposited 2014-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.5, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM COMPOUND AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.45 Å R-free 0.229 |
| 4RYC RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR Deposited 2014-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.5, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM COMPOUND AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.45 Å R-free 0.229 |
| 4RYC RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR Deposited 2014-12-15 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.5, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM COMPOUND AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.45 Å R-free 0.229 |
| 4RYG RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR Deposited 2014-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.223 |
| 4RYG RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR Deposited 2014-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.223 |
| 4RYG RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR Deposited 2014-12-15 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.223 |
| 4RZ1 RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR Deposited 2014-12-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.0, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM compound AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.227 |
| 4RZ1 RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR Deposited 2014-12-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.0, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM compound AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.227 |
| 4RZ1 RENIN IN COMPLEXED WITH (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate INHIBITOR Deposited 2014-12-18 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate × 6 SO4 SULFATE ION × 3 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；REMARK: HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 21% PEG4000, 50 MM NACITRATE PH 4.0, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM compound AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.60 Å R-free 0.227 |
| 4S1G Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；17%PEG3350, 200mM NaCl
, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.226 |
| 4S1G Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；17%PEG3350, 200mM NaCl
, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.226 |
| 4S1G Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-13 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；295 K；17%PEG3350, 200mM NaCl
, VAPOR DIFFUSION, HANGING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.226 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.224 |
| 4XX3 Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.224 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.229 |
| 4XX4 Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium Deposited 2015-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain B
67–406（340 aa）
|
Not recorded | 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6
|
Resolution 2.40 Å R-free 0.229 |
| 5KOQ Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；23% PEG600, 100 mM citric acid
|
Resolution 2.70 Å R-free 0.252 |
| 5KOQ Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；23% PEG600, 100 mM citric acid
|
Resolution 2.70 Å R-free 0.252 |
| 5KOQ Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 6VR 2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide × 6 PEG DI(HYDROXYETHYL)ETHER × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；23% PEG600, 100 mM citric acid
|
Resolution 2.70 Å R-free 0.252 |
| 5KOS Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 8 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM
|
Resolution 2.41 Å R-free 0.230 |
| 5KOS Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 2 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM
|
Resolution 2.41 Å R-free 0.230 |
| 5KOS Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 6VS 2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide × 6 DMS DIMETHYL SULFOXIDE × 30 PEG DI(HYDROXYETHYL)ETHER × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM
|
Resolution 2.41 Å R-free 0.230 |
| 5KOT Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 3 DMS DIMETHYL SULFOXIDE × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM
|
Resolution 2.10 Å R-free 0.203 |
| 5KOT Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 DMS DIMETHYL SULFOXIDE × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM
|
Resolution 2.10 Å R-free 0.203 |
| 5KOT Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor Deposited 2016-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 6VU 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide × 6 PGE TRIETHYLENE GLYCOL × 6 PEG DI(HYDROXYETHYL)ETHER × 12 DMS DIMETHYL SULFOXIDE × 42 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM
|
Resolution 2.10 Å R-free 0.203 |
| 5SXN Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
68–406（339 aa）
|
Not recorded | 74U N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.10 Å R-free 0.233 |
| 5SXN Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
68–406（339 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.10 Å R-free 0.233 |
| 5SXN Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
68–406（339 aa）
Chain B
68–406（339 aa）
|
Not recorded | 74U N-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine × 3 PEG DI(HYDROXYETHYL)ETHER × 6 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 PGE TRIETHYLENE GLYCOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.10 Å R-free 0.233 |
| 5SY2 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.25 Å R-free 0.221 |
| 5SY2 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide × 1 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.25 Å R-free 0.221 |
| 5SY2 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-10 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
67–406（340 aa）
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 74V N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide × 6 PGE TRIETHYLENE GLYCOL × 3 DMS DIMETHYL SULFOXIDE × 6 1PE PENTAETHYLENE GLYCOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.25 Å R-free 0.221 |
| 5SY3 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74Z N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine × 1 DMS DIMETHYL SULFOXIDE × 6 PEG DI(HYDROXYETHYL)ETHER × 1 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.30 Å R-free 0.237 |
| 5SY3 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
68–406（339 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 6 PEG DI(HYDROXYETHYL)ETHER × 1 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.30 Å R-free 0.237 |
| 5SY3 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 74Z N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine × 3 DMS DIMETHYL SULFOXIDE × 18 PEG DI(HYDROXYETHYL)ETHER × 3 1PE PENTAETHYLENE GLYCOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.30 Å R-free 0.237 |
| 5SZ9 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone × 1 PEG DI(HYDROXYETHYL)ETHER × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.85 Å R-free 0.232 |
| 5SZ9 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone × 1 PEG DI(HYDROXYETHYL)ETHER × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.85 Å R-free 0.232 |
| 5SZ9 Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors Deposited 2016-08-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
68–406（339 aa）
Chain B
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 74Y (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone × 6 PEG DI(HYDROXYETHYL)ETHER × 12 PGE TRIETHYLENE GLYCOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.85 Å R-free 0.232 |
| 5T4S Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors Deposited 2016-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；26% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.64 Å R-free 0.258 |
| 5T4S Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors Deposited 2016-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 77O 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；26% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.64 Å R-free 0.258 |
| 5T4S Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
68–406（339 aa）
Chain B
68–406（339 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE × 3 DMS DIMETHYL SULFOXIDE × 6 77O 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine × 3 PGE TRIETHYLENE GLYCOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；26% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.64 Å R-free 0.258 |
| 5TMG Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.20 Å R-free 0.210 |
| 5TMG Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor Deposited 2016-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.20 Å R-free 0.210 |
| 5TMG Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor Deposited 2016-10-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 7EK 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide × 6 PGE TRIETHYLENE GLYCOL × 6 PEG DI(HYDROXYETHYL)ETHER × 3 DMS DIMETHYL SULFOXIDE × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.20 Å R-free 0.210 |
| 5TMK Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.65 Å R-free 0.236 |
| 5TMK Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor Deposited 2016-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | 7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.65 Å R-free 0.236 |
| 5TMK Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor Deposited 2016-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 7EJ 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide × 6 DMS DIMETHYL SULFOXIDE × 9 PEG DI(HYDROXYETHYL)ETHER × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；293 K；23% PEG600, 0.06M citrate, 0.04M citric acid
|
Resolution 2.65 Å R-free 0.236 |
| 5V8V Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 90D methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；19-22% PEG3350, 200mM ammonium sulfate, 100mM TRIS-HCl, pH 7.5, 2mM inhibitor, 1% DMSO
|
Resolution 2.60 Å R-free 0.253 |
| 5V8V Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 90D methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；19-22% PEG3350, 200mM ammonium sulfate, 100mM TRIS-HCl, pH 7.5, 2mM inhibitor, 1% DMSO
|
Resolution 2.60 Å R-free 0.253 |
| 5VPM Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 9G7 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；19-22% PEG3350, 0.2M ammonium sulfate, 0.1M TRIS-HCl, pH 7.5
|
Resolution 2.90 Å R-free 0.260 |
| 5VPM Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 9G7 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；19-22% PEG3350, 0.2M ammonium sulfate, 0.1M TRIS-HCl, pH 7.5
|
Resolution 2.90 Å R-free 0.260 |
| 5VRP Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 1 9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1 ul of 200 mM inhibitor solution in DMSO was added to 100 ul of protein.. The inhibitor was soluble in the protein solution. The inhibitor stock was freshly made. The sample was incubated for 3 hr on ice prior to setting up the plates. 2 ml protein, 2 ml well hanging drops were set up in the cold. Streak seeded the next day with crushed crystals from the last time.
|
Resolution 3.22 Å R-free 0.262 |
| 5VRP Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-05-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1 ul of 200 mM inhibitor solution in DMSO was added to 100 ul of protein.. The inhibitor was soluble in the protein solution. The inhibitor stock was freshly made. The sample was incubated for 3 hr on ice prior to setting up the plates. 2 ml protein, 2 ml well hanging drops were set up in the cold. Streak seeded the next day with crushed crystals from the last time.
|
Resolution 3.22 Å R-free 0.262 |
| 5VRP Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol Deposited 2017-05-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
70–406（337 aa）
Fragment：UNP residues 70-406
Chain B
70–406（337 aa）
Fragment：UNP residues 70-406
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 SO4 SULFATE ION × 1 9JD methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；1 ul of 200 mM inhibitor solution in DMSO was added to 100 ul of protein.. The inhibitor was soluble in the protein solution. The inhibitor stock was freshly made. The sample was incubated for 3 hr on ice prior to setting up the plates. 2 ml protein, 2 ml well hanging drops were set up in the cold. Streak seeded the next day with crushed crystals from the last time.
|
Resolution 3.22 Å R-free 0.262 |
| 6I3F Crystal structure of the complex of human angiotensinogen and renin at 2.55 Angstrom Deposited 2018-11-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
67–406（340 aa）
|
Mutation：D226A | SO4 SULFATE ION × 10 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；1.76M Ammonium sulfate
0.1M Tris, pH7.6
|
Resolution 2.55 Å R-free 0.234 |
| 7XGK Human renin in complex with compound1 Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.5, 18-26% PEG3350, 0.6M NaCl
|
Resolution 2.40 Å R-free 0.245 |
| 7XGK Human renin in complex with compound1 Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.5, 18-26% PEG3350, 0.6M NaCl
|
Resolution 2.40 Å R-free 0.245 |
| 7XGO Human renin in complex with compound2 Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.2, 18-26% PEG3350, 0.6M NaCl
|
Resolution 2.10 Å R-free 0.230 |
| 7XGO Human renin in complex with compound2 Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM Na citrate pH4.2, 18-26% PEG3350, 0.6M NaCl
|
Resolution 2.10 Å R-free 0.230 |
| 7XGP Human renin in complex with compound3 Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate pH4.2, 30% PEG3350, 0.6M NaCl
|
Resolution 2.65 Å R-free 0.254 |
| 7XGP Human renin in complex with compound3 Deposited 2022-04-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–406（340 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UNL UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na citrate pH4.2, 30% PEG3350, 0.6M NaCl
|
Resolution 2.65 Å R-free 0.254 |
90 other PDB entries and 229 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | RENI_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–340； UniProt 67–406 Author chain B； PDBConstruct 1–340； UniProt 67–406 |
